2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H19N3O4S — CID 71800633

IUPAC2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1ccccc1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C23H19N3O4S/c1-14-21(29-18-10-5-4-9-17(18)28-14)23(27)24-16-8-3-2-7-15(16)13-20-25-22(26-30-20)19-11-6-12-31-19/h2-12,14,21H,13H2,1H3,(H,24,27)
InChIKeyFIFPRDWJMFKBBD-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.56
Rot. Bonds5

About 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 71800633) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID71800633
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1ccccc1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C23H19N3O4S/c1-14-21(29-18-10-5-4-9-17(18)28-14)23(27)24-16-8-3-2-7-15(16)13-20-25-22(26-30-20)19-11-6-12-31-19/h2-12,14,21H,13H2,1H3,(H,24,27)
InChIKeyFIFPRDWJMFKBBD-UHFFFAOYSA-N
XLogP4.56
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 71800633) is 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)Nc1ccccc1Cc1nc(-c2cccs2)no1.
What is the InChIKey of 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FIFPRDWJMFKBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-14-21(29-18-10-5-4-9-17(18)28-14)23(27)24-16-8-3-2-7-15(16)13-20-25-22(26-30-20)19-11-6-12-31-19/h2-12,14,21H,13H2,1H3,(H,24,27).
What are the key properties of 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 71800633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).